Information card for entry 4070295

Structure parameters

• Common name: 6a
• Formula: C45 H54 Cl Ir N2 O4
• Calculated formula: C37 H38 Cl Ir N2 O2
• SMILES: C1(N(C2C(=O)c3ccccc3C(=O)C=2N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Ir]123(Cl)[CH]4=[CH]1CC[CH]3=[CH]2CC4
• Title of publication: Redox-Active N-Heterocyclic Carbenes: Design, Synthesis, and Evaluation of Their Electronic Properties
• Authors of publication: Rosen, Evelyn L.; Varnado, C. Daniel; Tennyson, Andrew G.; Khramov, Dimitri M.; Kamplain, Justin W.; Sung, Daphne H.; Cresswell, Philip T.; Lynch, Vincent M.; Bielawski, Christopher W.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 23
• Pages of publication: 6695
• a: 17.385 ± 0.0003 Å
• b: 23.2658 ± 0.0004 Å
• c: 9.7425 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3940.61 ± 0.13 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No